1-[[(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-propan-2-ylurea

C22H31N3O3 — CID 54651241

IUPAC1-[[(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-propan-2-ylurea
SMILESC/C=C/c1ccc([C@H]2[C@@H](CO)N(C(=O)C3CC3)[C@H]2CNC(=O)NC(C)C)cc1
InChIInChI=1S/C22H31N3O3/c1-4-5-15-6-8-16(9-7-15)20-18(12-23-22(28)24-14(2)3)25(19(20)13-26)21(27)17-10-11-17/h4-9,14,17-20,26H,10-13H2,1-3H3,(H2,23,24,28)/b5-4+/t18-,19+,20+/m0/s1
InChIKeyZSUGEGVLQGZVEF-UIJPIBLASA-N
MW385.51 g/mol
LogP2.49
Rot. Bonds7

About 1-[[(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-propan-2-ylurea

1-[[(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 54651241) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[[(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-propan-2-ylurea
PubChem CID54651241
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name1-[[(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-propan-2-ylurea
SMILESC/C=C/c1ccc([C@H]2[C@@H](CO)N(C(=O)C3CC3)[C@H]2CNC(=O)NC(C)C)cc1
InChIInChI=1S/C22H31N3O3/c1-4-5-15-6-8-16(9-7-15)20-18(12-23-22(28)24-14(2)3)25(19(20)13-26)21(27)17-10-11-17/h4-9,14,17-20,26H,10-13H2,1-3H3,(H2,23,24,28)/b5-4+/t18-,19+,20+/m0/s1
InChIKeyZSUGEGVLQGZVEF-UIJPIBLASA-N
XLogP2.49
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[[(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-propan-2-ylurea with MolForge

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Related Compounds

(2S,3S,4S)-2-cyano-3-[4-(4-cyclopropylphenyl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 137631525
(2S,3S,4S)-2-cyano-4-(hydroxymethyl)-3-(4-phenylphenyl)-N-propylazetidine-1-carboxamide
CID 137645921
(2S,3S,4S)-2-cyano-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide
CID 54650710
(8R,9R,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-(2'-methyl-[1,1'-biphenyl]-4-yl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667853
(6R,7S,8S)-8-(hydroxymethyl)-7-(3'-methyl-[1,1'-biphenyl]-4-yl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
CID 60182900
(6R,7R,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-(2'-methyl-[1,1'-biphenyl]-4-yl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
CID 60191204
(2S,3S,4R)-2-cyano-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide
CID 54650184
(2S,3S,4S)-2-cyano-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide
CID 54650186
(2S,3S,4R)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-yl-1-azetidinecarboxamide
CID 54650198
(2S,3S,4S)-2-cyano-N-cyclopentyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide
CID 54650432
(2S,3S,4S)-2-cyano-3-[4-(cyclopenten-1-yl)phenyl]-N-cyclopentyl-4-(hydroxymethyl)azetidine-1-carboxamide
CID 54650483
N-[[(2S,3S,4R)-3-[4-(1-cyclopentenyl)phenyl]-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide
CID 54651290

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-propan-2-ylurea (CID 54651241) is 1-[[(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-propan-2-ylurea is C/C=C/c1ccc([C@H]2[C@@H](CO)N(C(=O)C3CC3)[C@H]2CNC(=O)NC(C)C)cc1.
What is the InChIKey of 1-[[(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is ZSUGEGVLQGZVEF-UIJPIBLASA-N. The full InChI is InChI=1S/C22H31N3O3/c1-4-5-15-6-8-16(9-7-15)20-18(12-23-22(28)24-14(2)3)25(19(20)13-26)21(27)17-10-11-17/h4-9,14,17-20,26H,10-13H2,1-3H3,(H2,23,24,28)/b5-4+/t18-,19+,20+/m0/s1.
What are the key properties of 1-[[(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 385.51 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 54651241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).